5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile

C17H23N5O — CID 133335172

IUPAC5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(N2CCCN(CC(=O)N3CCCC3)CC2)cn1
InChIInChI=1S/C17H23N5O/c18-12-15-4-5-16(13-19-15)21-9-3-6-20(10-11-21)14-17(23)22-7-1-2-8-22/h4-5,13H,1-3,6-11,14H2
InChIKeyUKZFGHXBUUUYHP-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.09
Rot. Bonds3

About 5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile

5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile (PubChem CID 133335172) has the molecular formula C17H23N5O and a molecular weight of 313.40 g/mol. Its IUPAC name is 5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile
PubChem CID133335172
Molecular FormulaC17H23N5O
Molecular Weight313.40 g/mol
Exact Mass313.19
IUPAC Name5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(N2CCCN(CC(=O)N3CCCC3)CC2)cn1
InChIInChI=1S/C17H23N5O/c18-12-15-4-5-16(13-19-15)21-9-3-6-20(10-11-21)14-17(23)22-7-1-2-8-22/h4-5,13H,1-3,6-11,14H2
InChIKeyUKZFGHXBUUUYHP-UHFFFAOYSA-N
XLogP1.09
TPSA63.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(6-cyano-3-pyridinyl)piperazin-1-yl]-N-cyclopropylacetamide
CID 133358610
5-[4-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]piperazin-1-yl]pyridine-2-carbonitrile
CID 97055762
5-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazin-1-yl]pyridine-2-carbonitrile
CID 86778895
N-benzyl-2-[4-(6-cyano-3-pyridinyl)piperazin-1-yl]acetamide
CID 133369980
6-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 35919863
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 861157
2-[1-(6-cyano-3-pyridinyl)piperidin-3-yl]acetic acid
CID 113320477
6-chloro-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile
CID 133316678
1-pyrrolidin-1-yl-2-[4-[5-(trifluoromethoxy)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
CID 133489362
5-[4-(4-aminophenyl)piperazin-1-yl]pyridine-2-carbonitrile
CID 115490476
5-[4-(thiomorpholine-4-carbonyl)piperidin-1-yl]pyridine-2-carbonitrile
CID 163356288
1-(azetidin-1-yl)-2-pyrrolidin-1-ylethanone
CID 91265703

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile (CID 133335172) is 5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile is N#Cc1ccc(N2CCCN(CC(=O)N3CCCC3)CC2)cn1.
What is the InChIKey of 5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile?
The InChIKey is UKZFGHXBUUUYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c18-12-15-4-5-16(13-19-15)21-9-3-6-20(10-11-21)14-17(23)22-7-1-2-8-22/h4-5,13H,1-3,6-11,14H2.
What are the key properties of 5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile?
5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile has a molecular weight of 313.40 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 133335172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).